ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H21F3N4O3S — CID 17026442

IUPACethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCN(C(=O)c1cc(C(F)(F)F)nn1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C17H21F3N4O3S/c1-5-7-8-24(16-21-10(3)13(28-16)15(26)27-6-2)14(25)11-9-12(17(18,19)20)22-23(11)4/h9H,5-8H2,1-4H3
InChIKeySTZFCSYTOCBHKQ-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.83
Rot. Bonds7

About ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 17026442) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID17026442
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Nameethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCN(C(=O)c1cc(C(F)(F)F)nn1C)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C17H21F3N4O3S/c1-5-7-8-24(16-21-10(3)13(28-16)15(26)27-6-2)14(25)11-9-12(17(18,19)20)22-23(11)4/h9H,5-8H2,1-4H3
InChIKeySTZFCSYTOCBHKQ-UHFFFAOYSA-N
XLogP3.83
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 17026442) is ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCCCN(C(=O)c1cc(C(F)(F)F)nn1C)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is STZFCSYTOCBHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c1-5-7-8-24(16-21-10(3)13(28-16)15(26)27-6-2)14(25)11-9-12(17(18,19)20)22-23(11)4/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 418.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[butyl-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17026442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).